1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

C17H24N4O2S2 — CID 111244881

IUPAC1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C17H24N4O2S2/c1-13-5-7-14(8-6-13)11-19-17(18-2)20-12-15-9-10-16(24-15)25(22,23)21(3)4/h5-10H,11-12H2,1-4H3,(H2,18,19,20)
InChIKeyDDJYMRPEXSGBNN-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.17
Rot. Bonds6

About 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111244881) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111244881
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C17H24N4O2S2/c1-13-5-7-14(8-6-13)11-19-17(18-2)20-12-15-9-10-16(24-15)25(22,23)21(3)4/h5-10H,11-12H2,1-4H3,(H2,18,19,20)
InChIKeyDDJYMRPEXSGBNN-UHFFFAOYSA-N
XLogP2.17
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232739
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853283
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393866
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875966
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897700
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268085
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607007
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111956678
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625250
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-methylurea
CID 47132005
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111181897
1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 110954511

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (CID 111244881) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(C)cc1)NCc1ccc(S(=O)(=O)N(C)C)s1.
What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is DDJYMRPEXSGBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-13-5-7-14(8-6-13)11-19-17(18-2)20-12-15-9-10-16(24-15)25(22,23)21(3)4/h5-10H,11-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 380.54 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111244881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).